PDB-4xa9: Crystal structure of the complex between the N-terminal domain of...

Basic information

• Entry: Database: PDB / ID: 4xa9
• Title: Crystal structure of the complex between the N-terminal domain of RavJ and LegL1 from Legionella pneumophila str. Philadelphia

Components

• Gala protein type 1, 3 or 4
• Uncharacterized protein

• Keywords: Structural genomics / Unknown Function / infection / effector / papain-like cysteine protease family / leucine-rich-repeat / complex / PSI-Biology / Protein Structure Initiative / Midwest Center for Structural Genomics / MCSG

Function / homology

Function:

symbiont-mediated perturbation of host actin cytoskeleton via actin filament reorganization / nucleocytoplasmic transport / GTPase activator activity / small GTPase binding / cytoskeleton / perinuclear region of cytoplasm / cytosol

Domain/homology:

: / RavJ, Peptidase domain / Domain of unknown function DUF5617 / Domain of unknown function (DUF5617) / : / Leucine rich repeat, ribonuclease inhibitor type / Leucine Rich repeat / Leucine-rich repeat / Leucine-rich repeat domain superfamily

Component:

Gala protein type 1, 3 or 4 / Uncharacterized protein

• Biological species: Legionella pneumophila subsp. pneumophila (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2 Å
• Authors: Stogios, P.J. / Cuff, M.E. / Nocek, B. / Evdokimova, E. / Di Leo, R. / Yim, V. / Savchenko, A. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM094585	United States
Department of Energy (DOE, United States)	AC02-06CH11357	United States

• Citation: Journal: Mol. Syst. Biol. / Year: 2016; Title: Diverse mechanisms of metaeffector activity in an intracellular bacterial pathogen, Legionella pneumophila.; Authors: Urbanus, M.L. / Quaile, A.T. / Stogios, P.J. / Morar, M. / Rao, C. / Di Leo, R. / Evdokimova, E. / Lam, M. / Oatway, C. / Cuff, M.E. / Osipiuk, J. / Michalska, K. / Nocek, B.P. / Taipale, M. / Savchenko, A. / Ensminger, A.W.

History

Deposition	Dec 13, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 28, 2015	Provider: repository / Type: Initial release
Revision 1.1	Jan 4, 2017	Group: Database references
Revision 1.2	Sep 20, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Dec 4, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Oct 23, 2024	Group: Data collection / Database references / Structure summary Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Assembly

Deposited unit

A: Gala protein type 1, 3 or 4

a: Uncharacterized protein

B: Gala protein type 1, 3 or 4

b: Uncharacterized protein

C: Gala protein type 1, 3 or 4

c: Uncharacterized protein

D: Gala protein type 1, 3 or 4

d: Uncharacterized protein

E: Gala protein type 1, 3 or 4

e: Uncharacterized protein

F: Gala protein type 1, 3 or 4

f: Uncharacterized protein

G: Gala protein type 1, 3 or 4

g: Uncharacterized protein

H: Gala protein type 1, 3 or 4

h: Uncharacterized protein

Summary:

• 465 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	465,113	16
Polymers	465,113	16
Non-polymers	0	0
Water	81,284	4512

1

A: Gala protein type 1, 3 or 4

a: Uncharacterized protein

Summary:

• defined by author&software
• 58.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,139	2
Polymers	58,139	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2520 Å2
ΔGint	-12 kcal/mol
Surface area	19590 Å2
Method	PISA

2

B: Gala protein type 1, 3 or 4

b: Uncharacterized protein

Summary:

• defined by author&software
• 58.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,139	2
Polymers	58,139	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2460 Å2
ΔGint	-11 kcal/mol
Surface area	19400 Å2
Method	PISA

3

C: Gala protein type 1, 3 or 4

c: Uncharacterized protein

Summary:

• defined by author&software
• 58.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,139	2
Polymers	58,139	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2550 Å2
ΔGint	-13 kcal/mol
Surface area	19250 Å2
Method	PISA

4

D: Gala protein type 1, 3 or 4

d: Uncharacterized protein

Summary:

• defined by author&software
• 58.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,139	2
Polymers	58,139	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2510 Å2
ΔGint	-12 kcal/mol
Surface area	19860 Å2
Method	PISA

5

E: Gala protein type 1, 3 or 4

e: Uncharacterized protein

Summary:

• defined by author&software
• 58.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,139	2
Polymers	58,139	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2460 Å2
ΔGint	-12 kcal/mol
Surface area	19460 Å2
Method	PISA

6

F: Gala protein type 1, 3 or 4

f: Uncharacterized protein

Summary:

• defined by author&software
• 58.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,139	2
Polymers	58,139	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2520 Å2
ΔGint	-10 kcal/mol
Surface area	19770 Å2
Method	PISA

7

G: Gala protein type 1, 3 or 4

g: Uncharacterized protein

Summary:

• defined by author&software
• 58.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,139	2
Polymers	58,139	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2600 Å2
ΔGint	-11 kcal/mol
Surface area	19550 Å2
Method	PISA

8

H: Gala protein type 1, 3 or 4

h: Uncharacterized protein

Summary:

• defined by author&software
• 58.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,139	2
Polymers	58,139	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2610 Å2
ΔGint	-10 kcal/mol
Surface area	19360 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	219.608, 120.885, 149.288
Angle α, β, γ (deg.)	90.00, 92.05, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	A-303- HOH
2	1	E-302- HOH
3	1	E-332- HOH
4	1	E-337- HOH
5	1	e-301- HOH
6	1	e-307- HOH
7	1	h-329- HOH

Components

#1: Protein

A B C D E F G H
Gala protein type 1, 3 or 4

Details:

Mass: 32378.555 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Legionella pneumophila subsp. pneumophila (bacteria)
Strain: Philadelphia 1 / ATCC 33152 / DSM 7513 / Gene: legL1, lpg0945 / Plasmid: p15Tv lic / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q5ZWY8

#2: Protein

a b c d e f g h
Uncharacterized protein

Details:

Mass: 25760.525 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Legionella pneumophila subsp. pneumophila (bacteria)
Strain: Philadelphia 1 / ATCC 33152 / DSM 7513 / Gene: lpg0944 / Plasmid: p15Tv lic / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q5ZWY9

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 4512 / Source method: isolated from a natural source / Formula: H₂O

• Has protein modification: Y

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION

Sample preparation

• Crystal: Density Matthews: 2.13 ų/Da / Density % sol: 42.27 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8.5 ; Details: 0.1 M NaCl, 100 mM Tris pH 8.5 and 26% (w/v) PEG3350

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97924 Å
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 7, 2014
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97924 Å / Relative weight: 1
• Reflection: Resolution: 2→30 Å / Num. obs: 258259 / % possible obs: 97.8 % / Redundancy: 3.5 % / R_merge(I) obs: 0.043 / Net I/σ(I): 21.14
• Reflection shell: Resolution: 2→2.03 Å / Redundancy: 2.9 % / R_merge(I) obs: 0.208 / Mean I/σ(I) obs: 4.82 / % possible all: 94.4

Processing

Software

Name	Version	Classification
PHENIX	(phenix.refine: 1.9_1692)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
SHELX		phasing
ARP		model building
Coot		model building

Refinement

Method to determine structure: SAD / Resolution: 2→29.943 Å / SU ML: 0.18 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 19.71 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.1946	22498	5.01 %	Random selection
Rwork	0.1577	-	-	-
obs	0.1595	256033	86.64 %	-

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2→29.943 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	29186	0	0	4512	33698

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	30160
X-RAY DIFFRACTION	f_angle_d	0.854	41123
X-RAY DIFFRACTION	f_dihedral_angle_d	12.78	11237
X-RAY DIFFRACTION	f_chiral_restr	0.045	4800
X-RAY DIFFRACTION	f_plane_restr	0.004	5382

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2-2.0227	0.2362	457	0.1974	8827	X-RAY DIFFRACTION	53
2.0227-2.0465	0.2438	464	0.1935	9385	X-RAY DIFFRACTION	57
2.0465-2.0715	0.2361	533	0.181	10030	X-RAY DIFFRACTION	61
2.0715-2.0977	0.2123	553	0.1763	10790	X-RAY DIFFRACTION	66
2.0977-2.1253	0.2131	638	0.169	11534	X-RAY DIFFRACTION	70
2.1253-2.1544	0.2029	602	0.1705	11917	X-RAY DIFFRACTION	72
2.1544-2.1852	0.2294	659	0.168	12384	X-RAY DIFFRACTION	76
2.1852-2.2178	0.2042	669	0.1734	12767	X-RAY DIFFRACTION	78
2.2178-2.2524	0.2132	705	0.1658	13470	X-RAY DIFFRACTION	81
2.2524-2.2893	0.2332	691	0.1658	13856	X-RAY DIFFRACTION	84
2.2893-2.3288	0.2131	793	0.1636	14362	X-RAY DIFFRACTION	88
2.3288-2.3711	0.2036	724	0.1619	14900	X-RAY DIFFRACTION	90
2.3711-2.4167	0.2109	838	0.1653	15263	X-RAY DIFFRACTION	93
2.4167-2.466	0.1994	803	0.1666	15660	X-RAY DIFFRACTION	95
2.466-2.5196	0.2272	822	0.1648	15736	X-RAY DIFFRACTION	96
2.5196-2.5782	0.2169	870	0.1662	15745	X-RAY DIFFRACTION	97
2.5782-2.6426	0.2031	788	0.1652	15993	X-RAY DIFFRACTION	97
2.6426-2.714	0.2057	870	0.1658	16121	X-RAY DIFFRACTION	98
2.714-2.7938	0.2157	897	0.1736	16045	X-RAY DIFFRACTION	98
2.7938-2.8839	0.2259	846	0.1742	15928	X-RAY DIFFRACTION	98
2.8839-2.9869	0.2078	819	0.1653	16078	X-RAY DIFFRACTION	97
2.9869-3.1064	0.2061	839	0.1679	15931	X-RAY DIFFRACTION	97
3.1064-3.2476	0.2034	850	0.1602	15860	X-RAY DIFFRACTION	97
3.2476-3.4186	0.1856	858	0.1546	15881	X-RAY DIFFRACTION	97
3.4186-3.6324	0.1754	851	0.1418	15711	X-RAY DIFFRACTION	96
3.6324-3.9124	0.1662	822	0.1342	15672	X-RAY DIFFRACTION	95
3.9124-4.305	0.1568	816	0.1322	15510	X-RAY DIFFRACTION	95
4.305-4.9256	0.1689	843	0.1372	15367	X-RAY DIFFRACTION	94
4.9256-6.1967	0.1789	797	0.1537	15324	X-RAY DIFFRACTION	93
6.1967-29.9459	0.179	781	0.1666	14540	X-RAY DIFFRACTION	89

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.0006	0.0005	-0.0027	0.0046	0.0012	0.001	0.0219	-0.0127	-0.0013	0.0351	-0.0121	-0.0116	0.0033	0.0185	0	0.1454	0.0524	0.019	0.1953	0.0422	0.2185	119.3205	91.8226	68.7731
2	0.0164	-0.0181	-0.0012	0.0148	-0.006	0.0135	0.0615	0.0646	-0.0358	-0.1291	-0.1295	-0.0392	0.0688	0.0125	-0.0214	0.18	0.058	0.0004	0.1318	0.0027	0.1598	110.5461	86.757	59.7858
3	0.0524	-0.0237	-0.0152	0.0337	-0.0224	0.0456	0.0575	0.1119	-0.1346	-0.1069	-0.0231	0.1882	0.0285	-0.059	0.0107	0.1438	0.0498	-0.0518	0.1287	-0.0369	0.2152	88.8417	95.433	55.7242
4	0.0065	0.0032	0.001	0.0063	-0.0005	0.0166	-0.0209	-0.0137	-0.0365	-0.0092	-0.0263	0.0709	-0.0037	-0.0083	-0.0008	0.1037	0.0543	-0.0065	0.1843	0.0144	0.2589	78.0474	109.3159	63.0977
5	0.0018	-0.0014	0.0012	0.002	0	0.0019	0.0283	-0.0182	0.0133	-0.0165	0.009	-0.0043	-0.0252	-0.0129	0	0.1782	0.0459	0.0324	0.2306	0.0249	0.2708	83.006	112.9567	65.8004
6	0.0015	0.0007	-0.0013	0.0004	-0.0025	0.0017	0.0322	-0.0092	0.0005	-0.0516	-0.0025	0.0212	0.0047	-0.0115	0	0.1938	-0.0588	0.0555	0.1927	0.0378	0.2967	154.7909	122.6688	5.6151
7	0.0115	0.0034	-0.0015	0.003	0.0015	0.0024	-0.0274	-0.0068	0.0014	0.0191	0.0024	0.0045	-0.0061	-0.0447	-0.0043	0.1734	-0.0374	0.0539	0.1605	0.0439	0.3084	156.2293	120.9852	16.4905
8	0.0333	0.0152	-0.0079	0.0125	-0.0086	0.0196	0.0316	-0.0416	-0.111	0.0491	-0.0117	0.0301	0.075	-0.0604	0.0129	0.162	-0.0401	0.0565	0.1241	0.0182	0.1775	165.9366	117.1715	15.0436
9	0.0103	0.0006	-0.0103	0.0295	-0.0119	0.0159	0.0044	-0.1024	-0.1794	0.0538	-0.0497	-0.1865	-0.0018	0.1013	-0.0072	0.1196	-0.0381	0.0203	0.1479	0.019	0.1864	187.4256	128.2126	16.6306
10	0.009	-0.0012	-0.0111	0.0073	0.0013	0.0092	-0.0118	0.023	0.0056	-0.0042	-0.0389	-0.0101	-0.0072	-0.0058	-0.0006	0.1679	-0.0552	0.0436	0.1748	0.0016	0.2121	193.0433	145.3297	9.2654
11	0.0216	-0.0302	0.0009	0.0501	-0.0044	0.0015	0.0132	0.0274	-0.0392	-0.0456	-0.0561	-0.0354	0.0005	-0.0181	0.0004	0.1778	-0.1045	0.033	0.2983	-0.0201	0.1316	137.8932	48.3117	7.0523
12	0.0602	0.0208	0.0082	0.0475	-0.0279	0.0301	-0.0498	-0.0378	0.1172	0.0306	0.0517	0.0063	-0.1857	0.0933	0.0026	0.147	-0.0687	0.0041	0.112	-0.0009	0.1044	125.1014	53.1495	15.5008
13	0.0303	0.006	0.0229	0.0261	0.0036	0.0156	0.0151	-0.0409	0.1074	0.0287	0.0137	0.1484	-0.0139	-0.1219	0.0088	0.0983	-0.021	-0.0025	0.185	0.0236	0.1338	102.5123	40.8544	15.9142
14	0.0073	0.0003	0.0039	0.0046	-0.0008	0.0045	0.003	0.0343	-0.0316	-0.0372	-0.0361	0.0144	-0.0134	0.0012	-0.0005	0.1428	-0.0709	-0.0322	0.2363	0.0295	0.1228	98.0079	26.5824	8.8973
15	0.0015	0.0009	0	0.0028	-0.0017	0.0005	-0.0067	0.002	-0.0033	0.0151	-0.0069	0.0023	0.0088	0.001	-0	0.1342	-0.025	-0.0314	0.1657	0.0223	0.1905	103.5857	21.0206	16.0615
16	0.002	0.003	-0.0004	0.0044	-0.0003	0.0004	0.0415	0.0157	0.0191	-0.0345	-0.0276	0.0137	0.0057	-0.0341	-0	0.1881	-0.0353	0.0508	0.2085	-0.0305	0.2856	151.0875	62.5519	5.4985
17	0.0291	0.0133	-0.0086	0.0243	0.0025	0.0261	0.0847	-0.0352	-0.0938	0.1726	-0.1014	-0.0191	0.1809	-0.0887	0.0062	0.1838	-0.0608	0.036	0.14	-0.0024	0.1605	160.9643	58.2179	15.9886
18	0.0113	0.006	0.0006	0.0114	-0.0138	0.0144	0.0307	-0.0476	-0.0756	0.0941	-0.0112	-0.0671	0.0767	0.1406	0	0.1502	-0.0039	-0.0192	0.1542	0.0165	0.2262	181.985	64.4718	19.5288
19	0.0151	-0.0017	-0.0017	0.0089	-0.0088	0.0134	-0.0341	0.0166	-0.0225	0.0192	-0.0523	-0.0921	0.0161	0.0592	-0.0052	0.1366	-0.0534	-0.0002	0.2068	-0.017	0.2279	191.082	76.9794	12.686
20	0.0026	0.0008	0.0015	0.0013	0.001	0.0016	0.0446	0.0517	0.0224	0.0073	0.0051	0.015	0.0066	0.0295	0	0.1685	-0.0512	0.0237	0.1946	-0.0161	0.255	187.4683	82.9604	9.4727
21	0.019	0.0218	-0.0077	0.026	-0.0071	0.0001	-0.0921	0.1254	0.1198	-0.0132	0.0473	-0.057	-0.0452	0.1149	-0.0081	0.0348	-0.1752	-0.0231	0.1124	0.0899	0.2683	136.9015	111.6994	11.6807
22	0.0019	-0.0001	-0.0018	0.0003	0.0002	0.0017	0.0305	-0.0213	0.0281	0.0097	-0.0031	-0.0039	-0.0142	0.0005	0.0045	0.2335	-0.0203	-0.0577	0.1152	-0.0927	0.3672	125.0696	118.0058	21.5359
23	0.0166	-0.0014	0.0128	0.0094	-0.0032	0.0119	-0.0478	0.0201	0.1665	0.0282	-0.0207	0.0293	0.0121	-0.0011	-0.0014	0.1309	-0.0156	-0.0352	0.0819	0.0051	0.2131	120.1412	112.6351	16.3963
24	0.0631	-0.0167	0.0471	0.0406	0.0257	0.0935	-0.0264	-0.0875	0.1688	0.0758	-0.0519	0.0407	-0.0098	-0.1666	-0.0507	0.0715	0.0094	0.0011	0.1198	-0.0409	0.1187	105.4653	102.5768	15.4727
25	0.0079	-0.0033	0.0016	0.0054	0.0009	0.0042	0.0396	0.0526	-0.0257	-0.0004	-0.0471	0.0163	0.0094	-0.0377	0.0001	0.097	-0.031	-0.0018	0.1495	-0.0058	0.1173	101.9654	87.4289	9.5813
26	0.0009	0	-0.0013	0.0002	-0.0017	0.0075	0.0063	0.0022	0.0005	-0.0039	-0.0028	0.0162	0.0014	0	0	0.1669	0.0751	-0.0369	0.3038	-0.0581	0.2577	126.7005	79.2509	60.7958
27	0.0011	-0.0002	-0.0012	0.0004	-0.0011	0.0025	0.0013	-0.03	-0.0109	0.02	-0.007	0.0165	0.0176	0.0221	-0	0.187	0.0541	0.0004	0.4721	0.0887	0.235	134.301	75.5071	72.4147
28	0.1385	-0.1068	0.0333	0.0715	-0.0259	0.0325	0.0355	0.0011	0.3256	-0.0833	-0.0263	-0.0742	-0.0721	-0.0294	-0.0338	0.1586	0.0788	-0.0155	0.1588	-0.0375	0.1811	147.7734	81.5465	58.9472
29	0.0307	-0.0108	-0.002	0.0159	-0.0154	0.0139	0.0827	0.0622	0.1507	-0.0798	-0.0932	-0.1206	-0.0095	0.0432	-0.0067	0.1217	0.0349	-0.0003	0.1871	-0.0085	0.1402	170.3824	68.5882	60.0722
30	0.0058	0.0024	0.0087	0.0084	-0.0026	0.0115	-0.0138	-0.0472	-0.0433	0.0119	-0.0605	0.0148	0.0126	-0.0101	-0.0046	0.1247	0.0398	-0.0419	0.21	-0.0082	0.1643	171.421	55.7808	64.1259
31	0.0026	-0.0029	-0.0029	0.0025	0.0015	0.0033	-0.007	-0.0439	-0.0235	0.0118	-0.0583	0.0458	-0.002	0.0199	-0	0.2157	0.0939	0.0387	0.4217	0.0616	0.3973	133.2298	138.533	68.72
32	0.0764	-0.0694	0.0166	0.0729	-0.0017	0.058	0.0009	0.0162	0.0577	-0.1493	0.0185	-0.013	-0.2858	-0.1077	0.0628	0.063	0.183	-0.0523	0.0725	-0.0252	0.1469	148.5182	143.1366	58.5221
33	0.0151	-0.0105	0.0161	0.0166	-0.019	0.0261	-0.0057	0.1171	0.0484	-0.0278	-0.0716	-0.0935	-0.0333	0.0513	-0.0217	0.1024	0.0241	0.0031	0.1176	-0.0073	0.1097	169.5098	133.1137	56.9467
34	0.0081	-0.0069	0.0048	0.0058	-0.0014	0.0011	0.0256	-0.0287	-0.0099	-0.0181	-0.0474	-0.031	-0.0138	0.0115	-0.0033	0.0762	0.0433	-0.0135	0.1756	-0.0313	0.1109	174.2557	124.7116	60.6712
35	0.0072	0.0035	0.0045	0.0055	0.0021	0.0016	-0.007	-0.0242	-0.0732	0.0491	-0.0446	-0.0293	-0.0037	0.0311	-0.0053	0.0878	0.0317	-0.0245	0.125	-0.0308	0.1619	172.537	116.8906	62.4505
36	0.0015	0.0004	-0.0004	0.0002	0.0009	0.0019	0.0288	-0.0273	-0.0015	0.01	0.0069	0.003	-0.002	0.0025	-0	0.2355	0.0694	-0.0143	0.2966	-0.0056	0.3072	124.428	31.896	65.0469
37	0.0191	0.0186	0.0044	0.032	0.005	0.003	0.0876	-0.0166	-0.0864	0.108	-0.0555	-0.0079	0.0396	0.0085	-0.0041	0.1649	0.0764	0.0057	0.1878	0.0045	0.2448	116.0888	29.0983	66.318
38	0.069	-0.0202	-0.0111	0.0805	0.0291	0.0783	0.092	0.1572	-0.1475	-0.0335	-0.1172	0.0896	0.1771	-0.0065	-0.0262	0.086	0.2209	0.0522	-0.1005	-0.1773	0.1841	101.4114	29.4811	55.1835
39	0.0187	-0.0038	0.0059	0.0115	-0.0083	0.016	0.0451	0.0779	-0.1424	-0.082	-0.0361	0.1622	0.032	-0.1051	0.0054	0.1559	0.0613	-0.0264	0.1927	-0.0358	0.2543	82.7057	41.9375	57.3642
40	0.005	-0.0049	-0.0007	0.0071	0.0007	-0.0009	-0.0144	-0.033	0.0242	0.0329	-0.0041	0.0217	0.0247	-0.0268	-0.001	0.1102	0.0709	-0.002	0.1899	-0.0269	0.2795	81.0805	54.2051	63.0738
41	0.0662	-0.0479	0.0658	0.0712	-0.061	0.0695	0.1182	-0.0347	-0.0057	-0.0324	0.1033	-0.0304	-0.0707	0.0672	0.108	0.177	-0.0298	0.0847	0.2435	-0.148	0.1673	110.108	116.5851	60.1319
42	0.008	0.005	0.004	0.0038	0.0062	0.0109	0.0065	-0.0257	0.0457	-0.0214	0.0081	0.0402	-0.0634	0.0647	-0	0.1861	0.0043	0.0168	0.3036	0.003	0.1961	96.4351	117.0287	67.2472
43	0.0405	-0.0113	0.0594	0.0103	-0.0176	0.097	0.1086	-0.0718	0.0625	-0.0508	0.0941	-0.0949	-0.0405	-0.0463	0.0607	0.3247	-0.0038	0.1891	0.1649	-0.0656	0.3282	103.5777	125.356	56.8665
44	0.0318	-0.0503	0.0688	0.1117	-0.1326	0.1703	0.1364	-0.0114	0.0503	-0.0884	0.103	-0.0501	-0.0416	-0.0216	0.0638	0.2527	0.0293	0.1025	0.1507	-0.0431	0.2063	107.5093	115.2718	44.2194
45	0.1982	-0.0301	0.1493	0.0754	-0.0643	0.1843	0.2279	-0.0733	0.079	-0.1209	0.1356	-0.0371	-0.1475	0.1409	0.1784	0.228	0.0195	0.147	0.1885	-0.0681	0.2104	110.256	115.9965	48.6382
46	0.0484	0.0325	0.0455	0.055	0.0595	0.0694	0.0602	0.0561	0.013	0.0304	0.0896	0.0851	-0.0778	-0.074	0.0714	0.1689	0.0248	0.0726	0.17	0.0877	0.2178	163.9854	146.8974	15.0965
47	0.0061	-0.0057	0.0111	0.0051	-0.0122	0.0116	0.058	-0.0048	0.0309	0.0415	0.058	-0.0133	-0.0614	-0.0678	-0	0.1983	-0.0266	0.0421	0.2616	-0.0024	0.1971	176.5226	148.4198	7.7424
48	0.0857	-0.0087	0.0615	0.0025	-0.0071	0.0506	0.0931	0.1087	0.1226	0.087	-0.0241	0.0906	0.0046	0.0636	0.0562	0.3299	0.0218	0.1713	0.1662	0.084	0.3014	170.3297	156.1253	18.371
49	0.0056	0.0102	0.0131	0.0251	0.0263	0.0358	0.049	0.0008	0.0723	0.0747	0.0364	0.0927	-0.045	0.0059	0.0347	0.2773	0.0241	0.1626	0.1509	0.026	0.1935	165.8289	146.34	30.8286
50	0.0612	-0.0195	0.0205	0.0159	0.0015	0.0241	0.0733	0.0511	0.1017	0.1729	0.0257	0.2215	-0.0825	-0.0481	0.0085	0.2677	-0.0048	0.134	0.1549	0.0447	0.2734	163.8885	146.6496	27.0141
51	0.0388	0.0619	-0.0481	0.0945	-0.0751	0.0583	0.0663	0.0407	0.0112	-0.0065	0.1049	-0.0266	0.0607	0.1347	0.0803	0.1275	0.0615	-0.0518	0.1886	-0.0844	0.1069	127.9434	25.3775	16.6673
52	0.0198	-0.0181	-0.0275	0.0599	0.0377	0.0613	0.1237	-0.0122	-0.1362	-0.0375	0.0645	0.0428	0.0804	0.0804	0.0934	0.2171	0.0603	-0.1357	0.276	-0.0195	0.0677	115.3177	21.8738	9.8701
53	0.0257	-0.0235	-0.0047	0.0113	-0.0033	0.0062	0.1132	0.0725	-0.1501	-0.0191	0.0008	-0.0144	0.0769	-0.0064	0.0565	0.171	0.2091	-0.4496	-0.0604	0.1405	0.0249	121.892	15.9551	21.7319
54	0.0264	0.0265	-0.0313	0.051	-0.0645	0.0922	0.087	-0.0414	-0.0613	0.1101	0.0508	-0.0118	0.0417	0.0239	0.0746	0.1779	0.032	-0.0808	0.2453	0.004	0.0651	125.6784	27.325	34.4761
55	0.1736	-0.015	-0.0056	0.0321	-0.0337	0.1167	0.1905	0.0405	-0.1652	0.1032	0.0217	-0.1147	0.185	0.2068	0.2444	0.2099	0.0187	-0.0983	0.2109	-0.0214	0.1577	128.7729	26.38	28.3445
56	0.0078	0.0101	0.0034	0.0106	0.0054	0.0027	0.0372	0.0697	-0.0111	0.032	-0.0105	0.1173	-0.0028	0.0045	-0	0.1461	-0.0104	0.0327	0.142	-0.0181	0.2401	160.5198	87.369	13.8963
57	0.0095	-0.0104	-0.0006	0.0076	0	0.0061	0.0173	0.0172	0.0226	0.0072	-0.041	-0.0516	-0.0261	-0.0284	0	0.1715	-0.0406	0.0288	0.2082	-0.0226	0.243	175.0329	87.3288	6.7808
58	0.0072	-0.0117	-0.0035	0.0144	0.0046	0.0036	0.044	0.0602	0.0928	0.0768	-0.0151	0.0465	0.0169	0.0736	-0	0.2045	-0.0015	0.0508	0.1436	-0.0137	0.2405	167.7586	95.7536	17.0578
59	0.0085	-0.0036	0.0052	0.003	0.0032	0.0064	0.0827	-0.0571	0.0668	0.1638	-0.0059	0.0512	-0.0387	0.0055	0.0044	0.2801	-0.012	0.0898	0.1833	-0.0418	0.1694	163.0359	86.2139	31.2749
60	0.1264	-0.0509	0.0545	0.0533	0.012	0.0648	0.1107	0.0009	-0.0249	0.1945	0.0612	0.1849	-0.0212	-0.0169	0.0655	0.2123	-0.0226	0.1369	0.1048	-0.0185	0.1867	159.722	87.1659	24.1354
61	0.0097	0.0021	-0.0007	0.0021	-0.001	0.0005	0.0278	0.0221	-0.0016	-0.0148	-0.0195	-0.1038	0.0728	0.0034	-0	0.1504	0.0313	-0.0067	0.1225	0.0119	0.1553	131.1698	84.5521	18.1508
62	0.0115	-0.0135	0.0041	0.011	-0.0065	0.0039	0.0779	0.0141	-0.0394	-0.026	-0.0413	0.043	0.0817	-0.0646	-0	0.1746	0.0421	0.0014	0.1786	0.013	0.1337	117.2998	82.1394	10.1386
63	0.02	-0.0184	0.0012	0.0074	-0.0035	0.014	0.1091	0.0218	-0.1794	0.0239	-0.0603	-0.0085	0.0131	-0.0002	-0.0069	0.2088	0.0067	-0.0498	0.1064	-0.0038	0.133	123.696	76.1321	21.5974
64	0.0363	0.023	-0.0016	0.0596	-0.007	0.0143	0.015	-0.057	-0.0495	0.1344	-0.0746	-0.0444	0.0458	-0.0758	-0.0371	0.2346	0.0593	-0.0765	0.2067	-0.0181	0.0459	126.3884	87.92	34.6067
65	0.1171	-0.0727	0.0057	0.0468	0.0204	0.0154	0.0666	-0.0012	0.0497	0.1218	-0.0536	-0.1252	0.1359	0.0137	0.0192	0.2011	0.0043	-0.063	0.1379	0.0039	0.1285	130.3915	86.2549	28.3608
66	0.0032	-0.0073	0.001	0.0146	-0.0056	0.0117	-0.0106	0.0127	0.0196	0.0296	-0.0131	0.0529	0.0071	-0.0533	-0.0015	0.1447	0.0181	-0.0396	0.1812	-0.0278	0.1389	141.4201	52.8287	56.1969
67	0.0075	0.0094	0.0035	0.01	-0.0002	0.0077	0.0426	-0.0426	-0.0123	0.0725	-0.0193	-0.0262	-0.021	-0.0253	0.0002	0.159	0.0316	-0.0514	0.1854	-0.0451	0.1369	154.9373	52.4267	64.7727
68	0.0051	0.0067	0.005	0.0065	0.005	0.0054	0.041	-0.0725	-0.0529	-0.0138	0.0023	0.0136	-0.0148	0.0052	-0	0.2415	0.026	-0.0962	0.1817	-0.0137	0.1803	151.172	43.457	54.3746
69	0.0219	-0.0164	0.0237	0.0234	-0.0287	0.047	0.0697	0.0265	-0.0448	-0.11	0.0023	0.041	0.0345	0.057	0.0675	0.2334	0.0762	-0.1222	0.2016	-0.0465	0.0389	146.1135	53.1276	46.137
70	0.0431	0.0101	0.0097	0.0225	-0.0082	0.0143	0.0293	-0.0742	0.0052	-0.1138	0.0033	0.0752	0.03	-0.0696	0.0389	0.2183	0.0562	-0.0907	0.1548	-0.0281	0.0721	142.7623	55.7912	44.4515
71	0.0071	-0.0078	-0.0076	0.0108	0.0095	0.0041	0.0286	-0.0034	0.0189	-0.0045	-0.0602	0.0201	0.0481	-0.1439	-0.0013	0.1181	-0.0447	-0.0119	0.2154	-0.0382	0.1681	142.0979	114.6644	56.9373
72	0.0269	0.0235	-0.0136	0.0176	-0.012	0.0165	0.0806	-0.0676	-0.1001	-0.0035	-0.0343	-0.0461	0.0896	-0.0791	-0.0084	0.1774	-0.0076	-0.0499	0.2351	-0.0701	0.1795	156.0293	114.1306	64.4036
73	0.0041	0.0048	0.0037	0.0213	0.0029	0.0189	0.1619	-0.0331	-0.1491	0.0615	-0.0944	0.0531	0.0336	0.0092	0.0011	0.2054	0.0065	-0.0758	0.1527	-0.0278	0.1794	149.3504	106.7207	53.1483
74	0.0062	0.0041	-0.0059	0.0271	0.0034	0.0144	0.0574	0.0478	-0.017	-0.1304	-0.0661	0.0481	0.0012	0.056	0.002	0.1965	0.0614	-0.0844	0.19	-0.0534	0.0947	145.3655	117.9737	40.8671
75	0.0748	0.0501	0.0342	0.0418	0.0082	0.0475	0.0448	-0.0865	0.0208	-0.0719	-0.1359	0.1209	-0.0323	-0.1261	-0.0234	0.1611	0.0341	-0.0733	0.1828	-0.0534	0.1925	142.8382	117.2982	46.0121
76	0.002	-0.0045	0.0008	0.0135	0.0085	0.0269	0.0322	0.0204	0.0275	-0.0447	-0.0516	-0.131	-0.0417	0.0134	-0.0071	0.1686	0.0324	0.0411	0.135	-0.0108	0.21	111.9753	57.4657	60.0357
77	0.0101	0.0052	0.0027	0.0042	0.0067	0.0111	-0.0335	0.0293	0.0198	-0.061	-0.0342	0.0278	-0.0474	-0.0166	-0	0.1772	0.0446	0.0258	0.1584	-0.0049	0.1878	97.2242	56.7776	66.4359
78	0.005	0.006	-0.0027	0.0154	-0.0041	0.0136	-0.013	0.0209	0.1129	-0.1219	0.0108	-0.0046	-0.0134	0.0443	-0.0007	0.2356	0.0317	0.0304	0.1249	-0.005	0.1685	105.308	65.2345	56.8759
79	0.0046	-0.0031	0.0056	0.0087	0.0017	0.0062	0.036	0.0303	0.0619	-0.1017	-0.0297	-0.0605	-0.0332	-0.0292	-0	0.2953	0.0579	0.0427	0.2462	-0.0041	0.1953	110.4942	55.4836	44.7381
80	0.0404	0.0002	0.0083	0.0115	-0.0058	0.0242	0.0339	0.0671	-0.0129	-0.1674	-0.0511	-0.0701	-0.0708	0.0135	-0.0163	0.2144	0.0421	0.0686	0.1446	-0.0038	0.1529	112.7721	56.109	49.2056

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 0:18)
2	X-RAY DIFFRACTION	2	(chain A and resid 19:94)
3	X-RAY DIFFRACTION	3	(chain A and resid 95:199)
4	X-RAY DIFFRACTION	4	(chain A and resid 200:232)
5	X-RAY DIFFRACTION	5	(chain A and resid 233:246)
6	X-RAY DIFFRACTION	6	(chain B and resid 0:19)
7	X-RAY DIFFRACTION	7	(chain B and resid 20:35)
8	X-RAY DIFFRACTION	8	(chain B and resid 36:100)
9	X-RAY DIFFRACTION	9	(chain B and resid 101:219)
10	X-RAY DIFFRACTION	10	(chain B and resid 220:246)
11	X-RAY DIFFRACTION	11	(chain C and resid 0:20)
12	X-RAY DIFFRACTION	12	(chain C and resid 21:124)
13	X-RAY DIFFRACTION	13	(chain C and resid 125:219)
14	X-RAY DIFFRACTION	14	(chain C and resid 220:239)
15	X-RAY DIFFRACTION	15	(chain C and resid 240:246)
16	X-RAY DIFFRACTION	16	(chain D and resid 0:18)
17	X-RAY DIFFRACTION	17	(chain D and resid 19:108)
18	X-RAY DIFFRACTION	18	(chain D and resid 109:183)
19	X-RAY DIFFRACTION	19	(chain D and resid 184:233)
20	X-RAY DIFFRACTION	20	(chain D and resid 234:246)
21	X-RAY DIFFRACTION	21	(chain E and resid 0:76)
22	X-RAY DIFFRACTION	22	(chain E and resid 77:88)
23	X-RAY DIFFRACTION	23	(chain E and resid 89:124)
24	X-RAY DIFFRACTION	24	(chain E and resid 125:219)
25	X-RAY DIFFRACTION	25	(chain E and resid 220:246)
26	X-RAY DIFFRACTION	26	(chain F and resid 0:6)
27	X-RAY DIFFRACTION	27	(chain F and resid 7:18)
28	X-RAY DIFFRACTION	28	(chain F and resid 19:149)
29	X-RAY DIFFRACTION	29	(chain F and resid 150:219)
30	X-RAY DIFFRACTION	30	(chain F and resid 220:246)
31	X-RAY DIFFRACTION	31	(chain G and resid 0:18)
32	X-RAY DIFFRACTION	32	(chain G and resid 19:147)
33	X-RAY DIFFRACTION	33	(chain G and resid 148:196)
34	X-RAY DIFFRACTION	34	(chain G and resid 197:219)
35	X-RAY DIFFRACTION	35	(chain G and resid 220:247)
36	X-RAY DIFFRACTION	36	(chain H and resid 0:10)
37	X-RAY DIFFRACTION	37	(chain H and resid 11:48)
38	X-RAY DIFFRACTION	38	(chain H and resid 49:149)
39	X-RAY DIFFRACTION	39	(chain H and resid 150:219)
40	X-RAY DIFFRACTION	40	(chain H and resid 220:246)
41	X-RAY DIFFRACTION	41	(chain a and resid 1:33)
42	X-RAY DIFFRACTION	42	(chain a and resid 34:66)
43	X-RAY DIFFRACTION	43	(chain a and resid 67:118)
44	X-RAY DIFFRACTION	44	(chain a and resid 119:149)
45	X-RAY DIFFRACTION	45	(chain a and resid 150:228)
46	X-RAY DIFFRACTION	46	(chain b and resid 2:32)
47	X-RAY DIFFRACTION	47	(chain b and resid 33:66)
48	X-RAY DIFFRACTION	48	(chain b and resid 67:116)
49	X-RAY DIFFRACTION	49	(chain b and resid 117:149)
50	X-RAY DIFFRACTION	50	(chain b and resid 150:228)
51	X-RAY DIFFRACTION	51	(chain c and resid 3:34)
52	X-RAY DIFFRACTION	52	(chain c and resid 35:66)
53	X-RAY DIFFRACTION	53	(chain c and resid 67:116)
54	X-RAY DIFFRACTION	54	(chain c and resid 117:155)
55	X-RAY DIFFRACTION	55	(chain c and resid 156:226)
56	X-RAY DIFFRACTION	56	(chain d and resid 1:33)
57	X-RAY DIFFRACTION	57	(chain d and resid 34:66)
58	X-RAY DIFFRACTION	58	(chain d and resid 67:118)
59	X-RAY DIFFRACTION	59	(chain d and resid 119:155)
60	X-RAY DIFFRACTION	60	(chain d and resid 156:228)
61	X-RAY DIFFRACTION	61	(chain e and resid 1:34)
62	X-RAY DIFFRACTION	62	(chain e and resid 35:67)
63	X-RAY DIFFRACTION	63	(chain e and resid 68:117)
64	X-RAY DIFFRACTION	64	(chain e and resid 118:155)
65	X-RAY DIFFRACTION	65	(chain e and resid 156:227)
66	X-RAY DIFFRACTION	66	(chain f and resid 1:31)
67	X-RAY DIFFRACTION	67	(chain f and resid 32:66)
68	X-RAY DIFFRACTION	68	(chain f and resid 67:95)
69	X-RAY DIFFRACTION	69	(chain f and resid 96:146)
70	X-RAY DIFFRACTION	70	(chain f and resid 147:226)
71	X-RAY DIFFRACTION	71	(chain g and resid 1:31)
72	X-RAY DIFFRACTION	72	(chain g and resid 32:66)
73	X-RAY DIFFRACTION	73	(chain g and resid 67:117)
74	X-RAY DIFFRACTION	74	(chain g and resid 118:153)
75	X-RAY DIFFRACTION	75	(chain g and resid 154:225)
76	X-RAY DIFFRACTION	76	(chain h and resid 0:31)
77	X-RAY DIFFRACTION	77	(chain h and resid 32:66)
78	X-RAY DIFFRACTION	78	(chain h and resid 67:118)
79	X-RAY DIFFRACTION	79	(chain h and resid 119:149)
80	X-RAY DIFFRACTION	80	(chain h and resid 150:228)